1296 lines
55 KiB
Plaintext
1296 lines
55 KiB
Plaintext
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Working directory : /state/partition1/1196266/molpro.HkdGF1Ic8U/
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Global scratch directory : /state/partition1/1196266/molpro.HkdGF1Ic8U/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1196266/molpro.HkdGF1Ic8U/
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id : irsamc
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Nodes nprocs
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compute-14-5.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.01 sec
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***,pyridazine, CASPT3(6,6)/aug-cc-pVTZ 1A1,2A1 calculation
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memory,2000,m
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file,2,pyrid_sa2cas6_avtz_a1.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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10
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 1.30150855 -2.31552865
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C 0.00000000 -1.30150855 -2.31552865
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C 0.00000000 2.49271907 0.03513416
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C 0.00000000 -2.49271907 0.03513416
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N 0.00000000 1.26228251 2.23104685
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N 0.00000000 -1.26228251 2.23104685
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H 0.00000000 4.52804172 0.19299731
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H 0.00000000 -4.52804172 0.19299731
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H 0.00000000 2.39011496 -4.03967703
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H 0.00000000 -2.39011496 -4.03967703}
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BASIS=AVTZ
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INT
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{MULTI
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occ,10,3,8,3
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closed,10,0,8,0
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wf,42,1,0
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state,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,42,1,0}
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{RS3,shift=0.3
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wf,42,1,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0
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state,1,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * pyridazine, CASPT3(6,6)/aug-cc-pVTZ 1A1,2A1 calculation
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64 bit serial version DATE: 24-Jan-22 TIME: 22:59:49
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**********************************************************************************************************************************
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SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
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**********************************************************************************************************************************
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Memory per process: 2000 MW
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Total memory per node: 2000 MW
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GA preallocation disabled
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GA check disabled
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Variable memory set to 2000.0 MW
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Permanent file 2 pyrid_sa2cas6_avtz_a1.wfu assigned. Implementation=df Size= 20.40 MB
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PROGRAM * RESTART
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Reading variables from file 2
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_AVOGAD = 0.60221367D+24 1/MOL
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_BOLTZ = 0.00000000
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_EV = 0.03674932
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_ENULL = 0.00000000
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_KJOULE = 0.00038088
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_KJOULE/MOL = 0.00038088
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_CM = 0.00000456
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_CM-1 = 0.00000456
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_DEB2SI = 0.00000000
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_AMU2AU = 1822.88839000
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_KCAL = 0.00159360
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_KCAL/MOL = 0.00159360
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_KELVIN = 0.00000317
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_JOULE = 0.00000000
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_HERTZ = 0.00000000
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_HZ = 0.00000000
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_PLANCK = 0.00000000
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_TOA = 0.52917721
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_TOANG = 0.52917721
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_TOCM = 0.21947463D+06 CM-1
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_TODEBYE = 2.54158000
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_TOE = 0.00000000
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_TOEV = 27.21138505
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_TOHERTZ = 0.65796839D+16 HZ
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_TOHZ = 0.65796839D+16 HZ
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_TOK = 0.31577504D+06 K
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_TOKCAL = 627.50960000
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_TOKELVIN = 0.31577504D+06 K
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_TOKJ = 2625.50000000
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_TOKJOULE = 2625.50000000
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_TOKG = 0.00000000
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_ANG = 1.88972612
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_ANGSTROM = 1.88972612
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_FNUC = 0.00000000
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_BASIS = AVTZ
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_ZUNIT = BOHR
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_NELEC = 42.00000000
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_PROGRAM = MULTI
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_DMX(2) = 0.00000000
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_DMY(2) = 0.00000000
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_DMZ(1:2) = -1.62938611 -1.38786562
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -1.68746110
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_HOMO = 1.40000000
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_EHOMO = -0.38243640
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_LUMO = 2.40000000
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_ELUMO = 0.09081893
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_ENERGY(1:2) = -262.81919805 -262.63099223
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 208.27029309
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2141.20000000
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_STATUS = 1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 20-Nov-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/PYRIDAZINE/molpro.xml
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_PGROUP = C2v
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_TIME = 08:57:33
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:2) = -0.00000000 -0.00000000
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = 2.43569270 2.43569270
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_DMX_NUC(1:2) = 0.00000000 0.00000000
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = -3.82343742 -3.82343742
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_TRDMX = -0.00000000
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_TRDMY = -0.00000000
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_TRDMZ = -0.27322970
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 9 20.40 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.01
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REAL TIME * 0.18 SEC
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DISK USED * 31.89 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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ZUNIT=BOHR
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SETTING BASIS = AVTZ
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Using spherical harmonics
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Library entry C S aug-cc-pVTZ selected for orbital group 1
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Library entry C P aug-cc-pVTZ selected for orbital group 1
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Library entry C D aug-cc-pVTZ selected for orbital group 1
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Library entry C F aug-cc-pVTZ selected for orbital group 1
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Library entry N S aug-cc-pVTZ selected for orbital group 2
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Library entry N P aug-cc-pVTZ selected for orbital group 2
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Library entry N D aug-cc-pVTZ selected for orbital group 2
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Library entry N F aug-cc-pVTZ selected for orbital group 2
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Library entry H S aug-cc-pVTZ selected for orbital group 3
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Library entry H P aug-cc-pVTZ selected for orbital group 3
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Library entry H D aug-cc-pVTZ selected for orbital group 3
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PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
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Geometry written to block 1 of record 700
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Point group C2v
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.000000000 1.301508550 -2.315528650
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2 C 6.00 0.000000000 -1.301508550 -2.315528650
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3 C 6.00 0.000000000 2.492719070 0.035134160
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4 C 6.00 0.000000000 -2.492719070 0.035134160
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5 N 7.00 0.000000000 1.262282510 2.231046850
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6 N 7.00 0.000000000 -1.262282510 2.231046850
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7 H 1.00 0.000000000 4.528041720 0.192997310
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8 H 1.00 0.000000000 -4.528041720 0.192997310
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9 H 1.00 0.000000000 2.390114960 -4.039677030
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10 H 1.00 0.000000000 -2.390114960 -4.039677030
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Bond lengths in Bohr (Angstrom)
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1- 2 2.603017100 1- 3 2.635260547 1- 9 2.039056535 2- 4 2.635260547 2-10 2.039056535
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( 1.377457329) ( 1.394519826) ( 1.079022250) ( 1.394519826) ( 1.079022250)
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3-5 2.517142561 3-7 2.041435540 4-6 2.517142561 4-8 2.041435540 5-6 2.524565020
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( 1.332014480) ( 1.080281165) ( 1.332014480) ( 1.080281165) ( 1.335942276)
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Bond angles
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1- 2- 4 116.87384774 1- 2-10 122.26781837 1- 3- 5 123.86291828 1- 3- 7 121.30892831
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2-1-3 116.87384774 2-1-9 122.26781837 2-4-6 123.86291828 2-4-8 121.30892831
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3- 1- 9 120.85833389 3- 5- 6 119.26323398 4- 2-10 120.85833389 4- 6- 5 119.26323398
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5-3-7 114.82815341 6-4-8 114.82815341
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 510
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NUMBER OF SYMMETRY AOS: 448
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NUMBER OF CONTRACTIONS: 368 ( 122A1 + 62B1 + 122B2 + 62A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 6 ( 3A1 + 0B1 + 3B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 28 ( 11A1 + 3B1 + 11B2 + 3A2 )
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NUCLEAR REPULSION ENERGY 208.27029309
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Eigenvalues of metric
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1 0.134E-04 0.163E-04 0.283E-04 0.588E-04 0.101E-03 0.153E-03 0.385E-03 0.423E-03
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2 0.145E-02 0.282E-02 0.322E-02 0.470E-02 0.652E-02 0.990E-02 0.150E-01 0.156E-01
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3 0.251E-05 0.331E-05 0.509E-05 0.814E-05 0.143E-04 0.163E-04 0.279E-04 0.412E-04
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4 0.210E-03 0.104E-02 0.128E-02 0.164E-02 0.189E-02 0.277E-02 0.325E-02 0.479E-02
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Contracted 2-electron integrals neglected if value below 1.0D-12
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AO integral compression algorithm 1 Integral accuracy 1.0D-12
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3366.453 MB (compressed) written to integral file ( 59.6%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 587928924. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 19 SEGMENT LENGTH: 31998802 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 705587392. AND WROTE 580324976. INTEGRALS IN 1670 RECORDS. CPU TIME: 10.99 SEC, REAL TIME: 14.64 SEC
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SORT2 READ 580324976. AND WROTE 587928924. INTEGRALS IN 12842 RECORDS. CPU TIME: 6.51 SEC, REAL TIME: 8.47 SEC
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FILE SIZES: FILE 1: 3399.6 MBYTE, FILE 4: 7004.5 MBYTE, TOTAL: 10404.1 MBYTE
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OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 19 2830.71 500 700 610 900 950 970 1001 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
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2 9 20.40 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 49.83 49.70 0.01
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REAL TIME * 58.25 SEC
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DISK USED * 9.71 GB
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**********************************************************************************************************************************
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PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
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D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
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Number of closed-shell orbitals: 18 ( 10 0 8 0 )
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Number of active orbitals: 6 ( 0 3 0 3 )
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Number of external orbitals: 344 ( 112 59 114 59 )
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State symmetry 1
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
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Number of states: 2
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Number of CSFs: 92 (200 determinants, 400 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.50000 0.50000
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Number of orbital rotations: 2386 ( 0 closed/active, 2032 closed/virtual, 0 active/active, 354 active/virtual )
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Total number of variables: 2786
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Second-order MCSCF: L-BFGS accelerated
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ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
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1 6 3 0 -262.72509514 -262.72509514 0.00000000 0.00000015 0.00000001 0.00000000 0.11E-06 6.51
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.18E-09)
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Final energy: -262.72509514
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Molecular orbital coefficients:
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 0.00000 5 1 s 0.99931
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2.1 2.00000 0.00000 3 1 s 0.99992
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3.1 2.00000 0.00000 1 1 s 1.00030
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4.1 2.00000 0.00000 3 2 s 0.36212 5 2 s 0.79093
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5.1 2.00000 0.00000 1 2 s 0.78361 3 2 s 0.32809 5 2 s -0.31111
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6.1 2.00000 0.00000 1 2 s -0.34923 3 2 s 0.59980 5 1 pz -0.25628 5 1 py 0.42015
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7 1 s 0.36605
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7.1 2.00000 0.00000 1 1 pz 0.41849 1 1 py -0.26760 3 1 py -0.45057 5 1 pz -0.31275
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7 1 s -0.42475 9 1 s -0.47580
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8.1 2.00000 0.00000 1 1 pz -0.40162 1 1 py -0.42033 3 1 pz 0.57576 5 1 pz -0.28063
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5 1 py 0.47445
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9.1 2.00000 0.00000 1 1 py 0.63152 3 1 py -0.28779 5 1 pz -0.45799 7 1 s -0.30526
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9 1 s 0.51580 9 3 s -0.26393
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10.1 2.00000 0.00000 1 1 py 0.35646 3 1 py -0.34485 5 1 pz 0.40835 5 1 py 0.59555
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7 1 s -0.49986
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1.2 1.00000 0.00000 1 1 px 0.45851 3 1 px 0.46037 5 1 px 0.47267
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2.2 1.00000 0.00000 1 1 px 0.59831 5 1 px -0.62672
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3.2 1.00000 0.00000 1 1 px -0.44425 3 1 px 0.85761 5 1 px -0.46129
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1.3 2.00000 0.00000 5 1 s 0.99890
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2.3 2.00000 0.00000 3 1 s 1.00051
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3.3 2.00000 0.00000 1 1 s 1.00000
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4.3 2.00000 0.00000 3 2 s 0.67245 5 2 s 0.58004 7 3 s -0.40476 9 3 s 0.29855
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5.3 2.00000 0.00000 1 2 s -0.58743 1 1 py -0.28303 3 1 pz 0.46213 5 2 s 0.43690
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9 1 s -0.34268
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6.3 2.00000 0.00000 1 2 s -0.34957 1 5 s -0.26101 3 2 s 0.32118 3 4 s 0.30452
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3 1 py 0.48921 5 2 s -0.31265 7 1 s 0.67404 9 1 s -0.45975
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7.3 2.00000 0.00000 1 4 s -0.28680 1 5 s -0.31206 1 1 pz 0.57041 3 5 s 0.29373
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3 1 py -0.48138 3 1 pz -0.26220 7 1 s -0.37809 9 1 s -0.57642
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9 3 s 0.43010
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8.3 2.00000 0.00000 1 5 s 0.33528 1 1 pz 0.26898 3 5 s -0.32808 3 1 pz -0.44380
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5 2 s 0.41463 5 5 s 0.53213 5 1 pz 0.77549 9 3 s -0.26182
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1.4 1.00000 0.00000 1 1 px 0.32574 3 1 px 0.70689 5 1 px 0.40643
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2.4 1.00000 0.00000 1 1 px -0.68899 5 1 px 0.77631
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3.4 1.00000 0.00000 1 1 px 0.77899 1 3 px 0.27293 3 1 px -0.74296 5 1 px 0.73830
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CI Coefficients of symmetry 1
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=============================
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220 200 0.93175345 -0.04214620
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220 ab0 0.03046483 0.48547750
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220 ba0 -0.03046483 -0.48547750
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2ba 200 0.01513083 0.38779056
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2ab 200 -0.01513083 -0.38779056
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200 220 -0.16253478 0.05434382
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222 000 -0.14059877 0.00314920
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ab0 220 -0.00479761 0.12709217
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ba0 220 0.00479761 -0.12709217
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a2a bb0 0.01553700 0.11380346
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b2b aa0 0.01553700 0.11380346
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220 0ab -0.01408433 -0.11044493
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220 0ba 0.01408433 0.11044493
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2ba ab0 0.10544116 -0.00594088
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2ab ba0 0.10544116 -0.00594088
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b2a ab0 -0.01404117 -0.10454345
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a2b ba0 -0.01404117 -0.10454345
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200 2ab 0.00070634 0.10265465
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200 2ba -0.00070634 -0.10265465
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ba2 200 -0.00022078 0.10228309
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ab2 200 0.00022078 -0.10228309
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2ba a0b 0.00480902 0.09854534
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2ab b0a 0.00480902 0.09854534
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2bb a0a -0.00512584 -0.09237973
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2aa b0b -0.00512584 -0.09237973
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2ba ba0 -0.08134002 0.00828269
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2ab ab0 -0.08134002 0.00828269
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ab0 2ba 0.06920902 -0.00546400
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ba0 2ab 0.06920902 -0.00546400
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b2a a0b -0.06392746 0.00801215
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a2b b0a -0.06392746 0.00801215
|
|
022 ba0 0.00319338 0.05829108
|
|
022 ab0 -0.00319338 -0.05829108
|
|
0ba 220 -0.00156082 -0.05812364
|
|
0ab 220 0.00156082 0.05812364
|
|
200 ba2 0.00246241 0.05345508
|
|
200 ab2 -0.00246241 -0.05345508
|
|
|
|
Energy: -262.81919806 -262.63099222
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -262.819198055655
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 262.52867470
|
|
One electron energy -767.71511939
|
|
Two electron energy 296.62562825
|
|
Virial ratio 2.00110663
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.62938618
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.14121532
|
|
|
|
Results for state 2.1
|
|
=====================
|
|
!MCSCF STATE 2.1 Energy -262.630992224823
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.02262782
|
|
One electron energy -767.50283836
|
|
Two electron energy 296.60155305
|
|
Virial ratio 1.99851102
|
|
|
|
!MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.38786561
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.52737147
|
|
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
|
|
|
Expectation values: (only non-zero values are shown)
|
|
|
|
!MCSCF expec <1.1|DMZ|1.1> -1.629386178199 au = -4.141215322787 Debye
|
|
!MCSCF expec <2.1|DMZ|2.1> -1.387865608679 au = -3.527371473705 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMZ|2.1> -0.273229707976 au = -0.694435161198 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.60293 5 1 s 0.99931
|
|
2.1 2.00000 -11.27054 3 1 s 0.99992
|
|
3.1 2.00000 -11.25071 1 1 s 1.00030
|
|
4.1 2.00000 -1.34492 3 2 s 0.36212 5 2 s 0.79093
|
|
5.1 2.00000 -1.10422 1 2 s 0.78361 3 2 s 0.32809 5 2 s -0.31111
|
|
6.1 2.00000 -0.88385 1 2 s -0.34923 3 2 s 0.59980 5 1 pz -0.25628 5 1 py 0.42015
|
|
7 1 s 0.36605
|
|
7.1 2.00000 -0.72554 1 1 pz 0.41849 1 1 py -0.26760 3 1 py -0.45057 5 1 pz -0.31275
|
|
7 1 s -0.42475 9 1 s -0.47580
|
|
8.1 2.00000 -0.69330 1 1 pz -0.40162 1 1 py -0.42033 3 1 pz 0.57576 5 1 pz -0.28063
|
|
5 1 py 0.47445
|
|
9.1 2.00000 -0.58326 1 1 py 0.63152 3 1 py -0.28779 5 1 pz -0.45799 7 1 s -0.30526
|
|
9 1 s 0.51580 9 3 s -0.26393
|
|
10.1 2.00000 -0.47756 1 1 py 0.35646 3 1 py -0.34485 5 1 pz 0.40835 5 1 py 0.59555
|
|
7 1 s -0.49986
|
|
1.2 1.89673 -0.55004 1 1 px 0.33742 3 1 px 0.43893 5 1 px 0.59162
|
|
2.2 1.71060 -0.36739 1 1 px 0.67512 5 1 px -0.52341
|
|
3.2 0.28561 0.10194 1 1 px -0.44263 3 1 px 0.86237 5 1 px -0.45278
|
|
1.3 2.00000 -15.60215 5 1 s 0.99890
|
|
2.3 2.00000 -11.27055 3 1 s 1.00051
|
|
3.3 2.00000 -11.24942 1 1 s 1.00000
|
|
4.3 2.00000 -1.11304 3 2 s 0.67245 5 2 s 0.58004 7 3 s -0.40476 9 3 s 0.29855
|
|
5.3 2.00000 -0.89506 1 2 s -0.58743 1 1 py -0.28303 3 1 pz 0.46213 5 2 s 0.43690
|
|
9 1 s -0.34268
|
|
6.3 2.00000 -0.66117 1 2 s -0.34957 1 5 s -0.26101 3 2 s 0.32118 3 4 s 0.30452
|
|
3 1 py 0.48921 5 2 s -0.31265 7 1 s 0.67404 9 1 s -0.45975
|
|
7.3 2.00000 -0.59410 1 4 s -0.28680 1 5 s -0.31206 1 1 pz 0.57041 3 5 s 0.29373
|
|
3 1 py -0.48138 3 1 pz -0.26220 7 1 s -0.37809 9 1 s -0.57642
|
|
9 3 s 0.43010
|
|
8.3 2.00000 -0.40638 1 5 s 0.33528 1 1 pz 0.26898 3 5 s -0.32808 3 1 pz -0.44380
|
|
5 2 s 0.41463 5 5 s 0.53213 5 1 pz 0.77549 9 3 s -0.26182
|
|
1.4 1.62366 -0.33949 1 1 px 0.31295 3 1 px 0.69994 5 1 px 0.43148
|
|
2.4 0.40272 0.05575 1 1 px -0.71734 5 1 px 0.74595
|
|
3.4 0.08068 0.35631 1 1 px 0.75837 1 3 px 0.26973 3 1 px -0.74961 5 1 px 0.75519
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
220 200 0.93262283 -0.02106369
|
|
220 ba0 -0.00358499 -0.48449920
|
|
220 ab0 0.00358499 0.48449920
|
|
2ba 200 0.02476442 0.38474202
|
|
2ab 200 -0.02476442 -0.38474202
|
|
200 220 -0.15724538 -0.00200637
|
|
222 000 -0.14059877 0.00314920
|
|
ab0 220 -0.02428301 0.12833771
|
|
ba0 220 0.02428301 -0.12833771
|
|
220 0ba 0.01465104 0.11378762
|
|
220 0ab -0.01465104 -0.11378762
|
|
b2b aa0 0.01872363 0.11150519
|
|
a2a bb0 0.01872363 0.11150519
|
|
a2b ba0 -0.03323127 -0.10576873
|
|
b2a ab0 -0.03323127 -0.10576873
|
|
2ab ba0 0.10028315 -0.03695375
|
|
2ba ab0 0.10028315 -0.03695375
|
|
200 2ba -0.02043065 -0.09844173
|
|
200 2ab 0.02043065 0.09844173
|
|
2ab b0a -0.00540782 0.09430456
|
|
2ba a0b -0.00540782 0.09430456
|
|
2aa b0b 0.00316320 -0.09136334
|
|
2bb a0a 0.00316320 -0.09136334
|
|
ab2 200 0.00173619 -0.08883916
|
|
ba2 200 -0.00173619 0.08883916
|
|
2ab ab0 -0.07957771 0.01459883
|
|
2ba ba0 -0.07957771 0.01459883
|
|
ba0 2ab 0.06461585 -0.02723970
|
|
ab0 2ba 0.06461585 -0.02723970
|
|
b2a a0b -0.06459004 -0.01376845
|
|
a2b b0a -0.06459004 -0.01376845
|
|
0ab 220 0.00018354 0.05917963
|
|
0ba 220 -0.00018354 -0.05917963
|
|
a2b 200 0.00525844 0.05863661
|
|
b2a 200 -0.00525844 -0.05863661
|
|
022 ba0 0.00328338 0.05368742
|
|
022 ab0 -0.00328338 -0.05368742
|
|
200 ba2 0.00216184 0.05023559
|
|
200 ab2 -0.00216184 -0.05023559
|
|
|
|
Energy: -262.81919806 -262.63099222
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2951.16 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.41 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 61.63 11.80 49.70 0.01
|
|
REAL TIME * 71.03 SEC
|
|
DISK USED * 9.71 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 74 conf 92 CSFs
|
|
N elec internal: 8673 conf 17815 CSFs
|
|
N-1 el internal: 11646 conf 40362 CSFs
|
|
N-2 el internal: 7374 conf 39594 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 6 ( 0 3 0 3 )
|
|
Number of external orbitals: 344 ( 112 59 114 59 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 4.67 sec, npass= 1 Memory used: 6.39 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.81919806
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.46D-03
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 40362
|
|
|
|
Number of internal configurations: 7694
|
|
Number of singly external configurations: 2617230
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 7473120
|
|
Total number of uncontracted configurations: 627821062
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.10D-01 FXMAX= 0.41D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50772379
|
|
Zeroth-order valence energy: -21.46063668
|
|
Zeroth-order total energy: -134.69806738
|
|
First-order energy: -128.12113067
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4041860 words, CPU-Time: 0.10 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 516263 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.06600983 -0.01980295 -262.83900101 -0.01980295 -0.87344126 0.66D-01 0.17D+00 7.76
|
|
2 1 1 1.23780645 -0.94656405 -263.76576210 -0.92676110 0.00121604 0.55D-04 0.13D-03 11.90
|
|
3 1 1 1.23717528 -0.94689590 -263.76609395 -0.00033185 -0.00040286 0.71D-06 0.14D-06 16.05
|
|
4 1 1 1.23722125 -0.94691155 -263.76610960 -0.00001565 0.00000528 0.11D-08 0.25D-08 20.17
|
|
5 1 1 1.23722042 -0.94691129 -263.76610934 0.00000026 -0.00000144 0.21D-10 0.49D-11 24.30
|
|
6 1 1 1.23722058 -0.94691133 -263.76610938 -0.00000004 0.00000002 0.59D-13 0.10D-12 28.41
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23722058 -0.87574515 -263.69494321
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00523154 0.00253402
|
|
Space S -0.16221409 0.06500022
|
|
Space P -0.70829953 0.16968634
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.5%
|
|
S 6.7% 3.8%
|
|
P 0.2% 58.7% 2.6%
|
|
|
|
Initialization: 23.9%
|
|
Other: 1.6%
|
|
|
|
Total CPU: 28.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00253402 gnorms= 0.06500022 gnormp= 0.16968634 gnorm= 1.23722058
|
|
ecorri= -0.00523154 ecorrs= -0.16221409 ecorrp= -0.70829953 ecorr= -0.94691133
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222022222200 0.9326228
|
|
22222222/\22222/\0 -0.1798612
|
|
222222220022222220 -0.1572453
|
|
222222222222222000 -0.1405984
|
|
2222222/\0222222/\ -0.1096079
|
|
2222222/2\22222/0\ 0.0829574
|
|
2222222/2/22222\0\ 0.0800598
|
|
|
|
|
|
RESULTS FOR STATE 1.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00253402 -0.00523154 0.93559797
|
|
Singles 0.06500022 -0.16221409 -0.35079237
|
|
Pairs 0.16968634 -0.70829951 -1.53171693
|
|
Total 1.23722058 -0.87574514 -0.94691133
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.81919806
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.09695672
|
|
One electron energy -767.23998657
|
|
Two electron energy 295.20358410
|
|
Virial quotient -1.00254337
|
|
Correlation energy -0.94691133
|
|
!RSPT2 STATE 1.1 Energy -263.766109384243
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.61301662
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.09961078
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.598569242209
|
|
|
|
Correlation energy -0.96425406
|
|
!RSPT3 STATE 1.1 Energy -263.783452120291
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2951.16 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.41 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 178.71 117.08 11.80 49.70 0.01
|
|
REAL TIME * 190.71 SEC
|
|
DISK USED * 9.71 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 74 conf 92 CSFs
|
|
N elec internal: 8673 conf 17815 CSFs
|
|
N-1 el internal: 11646 conf 40362 CSFs
|
|
N-2 el internal: 7374 conf 39594 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 6 ( 0 3 0 3 )
|
|
Number of external orbitals: 344 ( 112 59 114 59 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -262.63099222
|
|
1 -262.81919806
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.39D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 40362
|
|
|
|
Number of internal configurations: 7694
|
|
Number of singly external configurations: 2617230
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 7473120
|
|
Total number of uncontracted configurations: 627821062
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.10D-01 FXMAX= 0.41D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50772379
|
|
Zeroth-order valence energy: -20.80906428
|
|
Zeroth-order total energy: -134.04649499
|
|
First-order energy: -128.58449724
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4041860 words, CPU-Time: 0.11 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 516263 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 2 1.07464188 -0.02239256 -262.65338479 -0.02239256 -0.87716154 0.75D-01 0.18D+00 3.11
|
|
2 1 2 1.25257568 -0.95581780 -263.58681002 -0.93342524 0.00073733 0.87D-04 0.12D-03 7.63
|
|
3 1 2 1.25237630 -0.95624422 -263.58723644 -0.00042642 -0.00034264 0.13D-05 0.26D-06 12.08
|
|
4 1 2 1.25244429 -0.95626678 -263.58725901 -0.00002256 0.00000288 0.56D-08 0.52D-08 16.57
|
|
5 1 2 1.25244537 -0.95626712 -263.58725935 -0.00000034 -0.00000162 0.17D-09 0.37D-10 20.90
|
|
6 1 2 1.25244576 -0.95626724 -263.58725946 -0.00000011 0.00000002 0.15D-11 0.79D-12 25.30
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.25244576 -0.88053351 -263.51152573
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00509302 0.00281237
|
|
Space S -0.15590049 0.07395723
|
|
Space P -0.71954000 0.17567616
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 9.7%
|
|
S 7.9% 4.5%
|
|
P 0.3% 71.4% 2.9%
|
|
|
|
Initialization: 1.4%
|
|
Other: 1.9%
|
|
|
|
Total CPU: 25.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00281237 gnorms= 0.07395723 gnormp= 0.17567616 gnorm= 1.25244576
|
|
ecorri= -0.00509302 ecorrs= -0.15590049 ecorrp= -0.71954000 ecorr= -0.95626724
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222022222/\0 0.6851849
|
|
22222222/\22222200 -0.5441087
|
|
2222222/2/22222\\0 0.1931318
|
|
2222222/\022222220 0.1814979
|
|
2222222220222220/\ -0.1609191
|
|
22222222//22222\0\ -0.1582468
|
|
2222222200222222/\ 0.1392180
|
|
2222222/\222222200 -0.1256366
|
|
2222222/2\22222/\0 0.1000322
|
|
22222222/\22222/0\ -0.0972458
|
|
22222220/\22222220 0.0836931
|
|
2222222/2\22222200 0.0829184
|
|
222222202222222/\0 -0.0759246
|
|
222222220022222/\2 -0.0710431
|
|
22222222/\22222002 0.0652079
|
|
22222222/\22222/\0 0.0515563
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00281237 -0.00509302 0.94520508
|
|
Singles 0.07395723 -0.15590048 -0.33861864
|
|
Pairs 0.17567616 -0.71953998 -1.56285368
|
|
Total 1.25244576 -0.88053349 -0.95626724
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.63099222
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.53871899
|
|
One electron energy -766.97483384
|
|
Two electron energy 295.11728130
|
|
Virial quotient -1.00018419
|
|
Correlation energy -0.95626724
|
|
!RSPT2 STATE 2.1 Energy -263.587259461312
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.37832917
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.50313385
|
|
|
|
!RSPT expec <2.1|H|2.1> -263.397246273859
|
|
|
|
Correlation energy -0.95969162
|
|
!RSPT3 STATE 2.1 Energy -263.590683846235
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2951.16 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.41 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 296.07 117.35 117.08 11.80 49.70 0.01
|
|
REAL TIME * 309.98 SEC
|
|
DISK USED * 9.71 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 74 conf 92 CSFs
|
|
N elec internal: 8673 conf 17815 CSFs
|
|
N-1 el internal: 11646 conf 40362 CSFs
|
|
N-2 el internal: 7374 conf 39594 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 6 ( 0 3 0 3 )
|
|
Number of external orbitals: 344 ( 112 59 114 59 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.81919806
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.46D-03
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 40362
|
|
|
|
Number of internal configurations: 7694
|
|
Number of singly external configurations: 2617230
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 7473120
|
|
Total number of uncontracted configurations: 627821062
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.10D-01 FXMAX= 0.41D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50772379
|
|
Zeroth-order valence energy: -14.08835876
|
|
Zeroth-order total energy: -127.32578947
|
|
First-order energy: -135.49340859
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4041860 words, CPU-Time: 0.11 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 516263 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.06208938 -0.01862681 -262.83782487 -0.01862681 -0.86801018 0.62D-01 0.17D+00 1.52
|
|
2 1 1 1.23285541 -0.93965237 -263.75885042 -0.92102555 0.00116245 0.49D-04 0.12D-03 6.12
|
|
3 1 1 1.23224317 -0.93995742 -263.75915548 -0.00030506 -0.00037690 0.60D-06 0.13D-06 11.22
|
|
4 1 1 1.23228655 -0.93997211 -263.75917017 -0.00001469 0.00000476 0.90D-09 0.20D-08 15.84
|
|
5 1 1 1.23228577 -0.93997186 -263.75916992 0.00000025 -0.00000129 0.16D-10 0.42D-11 20.40
|
|
6 1 1 1.23228591 -0.93997190 -263.75916996 -0.00000004 0.00000002 0.46D-13 0.77D-13 25.09
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23228591 -0.87028613 -263.68948418
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00507733 0.00236328
|
|
Space S -0.15830297 0.06117387
|
|
Space P -0.70690582 0.16874876
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.5%
|
|
S 8.0% 4.5%
|
|
P 0.3% 77.4% 3.0%
|
|
|
|
Initialization: 1.4%
|
|
Other: 1.9%
|
|
|
|
Total CPU: 25.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00236328 gnorms= 0.06117387 gnormp= 0.16874876 gnorm= 1.23228591
|
|
ecorri= -0.00507733 ecorrs= -0.15830297 ecorrp= -0.70690582 ecorr= -0.93997190
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222022222200 0.9326228
|
|
22222222/\22222/\0 -0.1798612
|
|
222222220022222220 -0.1572453
|
|
222222222222222000 -0.1405984
|
|
2222222/\0222222/\ -0.1096079
|
|
2222222/2\22222/0\ 0.0829574
|
|
2222222/2/22222\0\ 0.0800598
|
|
|
|
|
|
RESULTS FOR STATE 1.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00236328 -0.00507733 0.92900412
|
|
Singles 0.06117387 -0.15830297 -0.34195730
|
|
Pairs 0.16874876 -0.70690581 -1.52701872
|
|
Total 1.23228591 -0.87028611 -0.93997190
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.81919806
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.09577905
|
|
One electron energy -767.25435950
|
|
Two electron energy 295.22489646
|
|
Virial quotient -1.00252148
|
|
Correlation energy -0.93997190
|
|
!RSPT2 STATE 1.1 Energy -263.759169957109
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.61610994
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.10747269
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.601700753072
|
|
|
|
Correlation energy -0.96426705
|
|
!RSPT3 STATE 1.1 Energy -263.783465101598
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2951.16 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.41 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 412.99 116.93 117.35 117.08 11.80 49.70 0.01
|
|
REAL TIME * 428.80 SEC
|
|
DISK USED * 9.71 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 74 conf 92 CSFs
|
|
N elec internal: 8673 conf 17815 CSFs
|
|
N-1 el internal: 11646 conf 40362 CSFs
|
|
N-2 el internal: 7374 conf 39594 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 3 0 3 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 6 ( 0 3 0 3 )
|
|
Number of external orbitals: 344 ( 112 59 114 59 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -262.63099222
|
|
1 -262.81919806
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.39D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 40362
|
|
|
|
Number of internal configurations: 7694
|
|
Number of singly external configurations: 2617230
|
|
Number of doubly external configurations: 4848196
|
|
Total number of contracted configurations: 7473120
|
|
Total number of uncontracted configurations: 627821062
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.10D-01 FXMAX= 0.41D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 208.27029309
|
|
Core energy: -321.50772379
|
|
Zeroth-order valence energy: -13.77381535
|
|
Zeroth-order total energy: -127.01124605
|
|
First-order energy: -135.61974617
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4041860 words, CPU-Time: 0.11 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 516263 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 2 1.05795206 -0.01738562 -262.64837784 -0.01738562 -0.85920201 0.58D-01 0.17D+00 3.17
|
|
2 1 2 1.23179728 -0.93145393 -263.56244615 -0.91406831 0.00067102 0.57D-04 0.88D-04 8.53
|
|
3 1 2 1.23152342 -0.93176237 -263.56275460 -0.00030844 -0.00027217 0.51D-06 0.14D-06 13.90
|
|
4 1 2 1.23157747 -0.93178001 -263.56277224 -0.00001764 0.00000186 0.14D-08 0.20D-08 19.25
|
|
5 1 2 1.23157748 -0.93178000 -263.56277223 0.00000001 -0.00000102 0.20D-10 0.70D-11 24.51
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 2 1.23157748 -0.86230676 -263.49329898
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00462937 0.00224836
|
|
Space S -0.14369905 0.05743418
|
|
Space P -0.71397834 0.17189493
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 10.2%
|
|
S 6.8% 3.8%
|
|
P 0.4% 73.2% 2.5%
|
|
|
|
Initialization: 1.4%
|
|
Other: 1.6%
|
|
|
|
Total CPU: 24.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00224836 gnorms= 0.05743418 gnormp= 0.17189493 gnorm= 1.23157748
|
|
ecorri= -0.00462937 ecorrs= -0.14369905 ecorrp= -0.71397834 ecorr= -0.93178000
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222022222/\0 0.6851849
|
|
22222222/\22222200 -0.5441087
|
|
2222222/2/22222\\0 0.1931318
|
|
2222222/\022222220 0.1814979
|
|
2222222220222220/\ -0.1609191
|
|
22222222//22222\0\ -0.1582468
|
|
2222222200222222/\ 0.1392180
|
|
2222222/\222222200 -0.1256366
|
|
2222222/2\22222/\0 0.1000322
|
|
22222222/\22222/0\ -0.0972458
|
|
22222220/\22222220 0.0836931
|
|
2222222/2\22222200 0.0829184
|
|
222222202222222/\0 -0.0759246
|
|
222222220022222/\2 -0.0710431
|
|
22222222/\22222002 0.0652079
|
|
22222222/\22222/\0 0.0515563
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00224836 -0.00462936 0.92177531
|
|
Singles 0.05743418 -0.14369905 -0.31055282
|
|
Pairs 0.17189493 -0.71397834 -1.54300249
|
|
Total 1.23157748 -0.86230675 -0.93178000
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.63099222
|
|
Nuclear energy 208.27029309
|
|
Kinetic energy 263.55743185
|
|
One electron energy -767.05585214
|
|
Two electron energy 295.22278683
|
|
Virial quotient -1.00002026
|
|
Correlation energy -0.93178000
|
|
!RSPT2 STATE 2.1 Energy -263.562772226437
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.38835674
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.52861973
|
|
|
|
!RSPT expec <2.1|H|2.1> -263.408684987089
|
|
|
|
Correlation energy -0.95778908
|
|
!RSPT3 STATE 2.1 Energy -263.588781300363
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2951.16 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.41 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 530.29 117.28 116.93 117.35 117.08 11.80 49.70 0.01
|
|
REAL TIME * 547.89 SEC
|
|
DISK USED * 9.71 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -263.588781300363
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-263.58878130 -263.78346510 -263.59068385 -263.78345212 -262.63099222
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|